(1S,5R)-6-benzyl-3-[2-(pyridin-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 507909
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3ccncc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C21H23N3O2/c25-20(12-16-8-10-22-11-9-16)23-14-18-6-7-19(15-23)24(21(18)26)13-17-4-2-1-3-5-17/h1-5,8-11,18-19H,6-7,12-15H2/t18-,19+/m0/s1
• InChIKey: BZTMOYIUUIEOPE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(pyridin-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(pyridin-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(4-pyridinylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4025502
• LogD (pH = 7.4): 1.51419
• Log P: 1.515874
• 摩尔折射率: 98.9816 cm^3
• 极化性: 38.39251 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.61
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4